Article
Nanoscience & Nanotechnology
S. Saisree, Arya J. Nair, Sandhya Karunakaran Yesodha
Summary: A sulfur co-doped nitrogen-graphene quantum dot was synthesized using sulfuric acid as a catalyst and S-doping agent from polyaniline, resulting in nanosized highly crystalline and aromatic S,N-GQDs. These S,N-GQDs exhibited simultaneous sensing towards Cd(II), Pb(II), and Hg(II) with sharp peaks and adequate peak-to-peak separation, while the control N-GQD only responded to Cd(II). The detection limit values for Cd(II), Pb(II), and Hg(II) on S,N-GQD were the lowest reported so far. The enhanced sensitivity of S,N-GQD for Cd(II) and its versatile simultaneous sensing capability are attributed to the co-doping with S, which enables the sensing of Pb(II) and Hg(II) through M(II)-S interactions and enhanced electronic properties, respectively. The sensing characteristics were successfully applied to actual environmental water samples and achieved near 100% recovery with a relative standard deviation of less than 0.5%.
ACS APPLIED NANO MATERIALS
(2023)
Article
Chemistry, Physical
Hazem Abdelsalam, Mahmoud A. S. Sakr, Vasil A. Saroka, Omar H. Abd-Elkader, Qinfang Zhang
Summary: The pollution of water bodies with toxic components has a dangerous impact on human health and the environment. Efficient materials for water treatment are crucial. This study constructs various nanoporous graphene quantum dots with tunable pore size and abundant active sites. The constructed nanoporous graphene quantum dots show good capability to adsorb heavy metals and have potential applications in 2D membranes.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Analytical
Alex Pascual-Esco, Julian Alonso-Chamarro, Mar Puyol
Summary: A warning microanalyzer using Carbon Dots as selective optical reagents for the rapid monitoring of different heavy metals in water is presented. The system combines microfluidics with selective fluorescence quenching by heavy metal ions, providing sensitivity, automation, and reproducibility. It can also be used as a toxicity control system by selectively measuring heavy metal ions.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Article
Environmental Sciences
Lakshmi Prasanna Lingamdinne, Veeranjaneya Reddy Lebaka, Janardhan Reddy Koduru, Yoon-Young Chang
Summary: In this study, manganese ferrite/graphene oxide nanocomposites were successfully synthesized and used to efficiently remove Cd(II) and U(VI) from water. The GMF nanocomposites showed a high surface area and spherical shape, and demonstrated excellent reusability. This study highlights the significant potential of GMF nanocomposites as adsorbents for removing Cd(II) and U(VI) from contaminated water samples.
Article
Materials Science, Multidisciplinary
B. Andrei Bernevig, Zhi-Da Song, Nicolas Regnault, Biao Lian
Summary: We derive the explicit Hamiltonian of twisted bilayer graphene with Coulomb interaction, demonstrating positive semidefinite Hamiltonians when projected into flat bands. It is proved that the interacting TBG Hamiltonian exhibits an exact U(4) symmetry in the flat band limit. The existence of chiral limits with enlarged symmetry suggests a possible undiscovered duality of the model.
Article
Chemistry, Physical
Carlos Mora Perez, Dibyajyoti Ghosh, Oleg Prezhdo, Sergei Tretiak, Amanda J. Neukirch
Summary: CsPbBr3 quantum dots have been suggested for their application as bright green LEDs, but their optical properties are not fully understood. This study analyzes the ground and excited states of CsPbBr3 clusters with vacancy defects, finding that Br vacancies should be avoided to maintain LED performance. Charged defects may still cause red-shifting and lower absorbance in CsPbBr3 QDs, affecting their LED performance.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Engineering, Environmental
Mona Abbasi, Edwin Safari, Majid Baghdadi, Mehran Janmohammadi
Summary: In this study, sand enriched with graphene oxide (GO) was used to prevent heavy metals migration to groundwater. Batch experiments showed different adsorption capacities of GO for various heavy metals, with the nonlinear Freundlich model fitting the equilibrium reactions. The presence of GO enhanced the adsorption capacity of the sand column for heavy metals, and the adsorption behavior of GO in a mixture of metals was different from single components. Kinetic models successfully predicted the breakthrough curves of heavy metals in the reactive medium.
JOURNAL OF WATER PROCESS ENGINEERING
(2021)
Review
Chemistry, Multidisciplinary
Alejandro Lopez-Beltran, Claudia Iriarte-Mesa, Clarissa Murru, Frank J. Chao-Mujica, Angel Luis Corcho-Valdes, Lisandra Morales-Alvarez, Luis Felipe Desdin-Garcia, Johnny Deschamps, Manuel Antuch
Summary: The review summarizes the pollution caused by heavy metals through natural processes and human activities, and its occurrence in complex media. It aims to provide a systematic summary of the state-of-the-art fluorescent CDs and their sensing applications. The review also addresses the origin of observed selectivity in chemiluminescence sensors, offering explanations for trends and providing guidelines for the design of CDs targeting ions in solution.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Engineering, Environmental
Hillol Chakdar, Shobit Thapa, Amit Srivastava, Pratyoosh Shukla
Summary: Cyanobacteria have emerged as a potential option for bioremediation of heavy metals due to their unique adaptations and robust metabolic machineries. Understanding their physiological responses and regulation at the molecular level is necessary to identify candidate genes and proteins for improving bioremediation efficiency. These approaches might pave new possibilities of implementing genetic engineering strategies in the future.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Environmental Sciences
Fatemeh Shahrezaei, Mohammad Bagher Gholivand, Mojtaba Shamsipur, Golshan Moradi, Nasrin Babajani, Ali Barati
Summary: This study discusses the application of a modified silanized fiberglass with carbon dots as an effective adsorbent for the removal of heavy metal ions from aqueous solutions. The adsorbent showed high removal efficiencies for lead, chromium, cadmium, cobalt, and nickel ions. The adsorption capacity for mixed metal ion solutions was lower compared to single metal solutions, but the selectivity for lead adsorption was higher. The adsorbent also showed good regeneration performance after multiple cycles and was successfully applied for the analysis of metal ions in water and wastewater samples.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Environmental Sciences
Govindan Rajivgandhi, R. T. V. Vimala, Raju Nandhakumar, Sevanan Murugan, Naiyf S. Alharbi, Shine Kadaikunnan, Jamal M. Khaled, Khalid F. Alanzi, Wen-Jun Li
Summary: This study investigated the removal of Ni ions from electroplating effluent using nanocomposites and found that the treated effluent was non-toxic and suitable for plant cultivation, providing an effective way to reduce heavy metal pollution in the environment.
ENVIRONMENTAL RESEARCH
(2021)
Article
Plant Sciences
Piyush Mathur, Rakhi Chakraborty, Tariq Aftab, Swarnendu Roy
Summary: The use of engineered nanoparticles (ENPs) has been praised as a promising approach to enhance crop productivity in agriculture. Many studies have demonstrated the growth-promoting effects of ENPs on plants, while there are also concerns about their phytotoxicity. The phytotoxicity of ENPs is influenced by factors such as the chemical nature of the elements, size, surface charge, coating molecules, and environmental conditions. This review article discusses the phytotoxic properties of different ENPs, the molecular level plant responses to nanoparticle exposure, and potential strategies to mitigate the phytotoxicity of ENPs for safe and sustainable application in crop fields.
PLANT PHYSIOLOGY AND BIOCHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Fabio Pietrucci, Mauro Boero, Wanda Andreoni
Summary: Water pollution by heavy metals is a growing concern due to its severe environmental and health impacts. Natural materials, like spent coffee grains or fruit peels, are being explored as potential cheap alternatives for heavy metal removal. Molecular simulations show that hemicellulose may efficiently capture lead ions from water through spontaneous adsorption on specific functional groups.
Article
Environmental Sciences
Hasara Samaraweera, Charles U. Pittman, Rooban Venkatesh K. G. Thirumalai, El Barbary Hassan, Felio Perez, Todd Mlsna
Summary: Biochar-based hybrid composites with added nano-sized phases are effective adsorbents for pollutant removal, especially when functionalized with nanomaterials. Different pine wood wastes blended with varying graphenes were pyrolyzed to create adsorbents with different Cu2+ adsorption capacities, with GPBC-1 showing the highest capacity. The results suggest that the surface properties of the biochar composites play a crucial role in enhancing Cu2+ removal.
ENVIRONMENTAL RESEARCH
(2021)
Article
Biochemistry & Molecular Biology
Yongxue Li, Xinyi Dong, Longshan Zhao
Summary: A new type of magnetic chitosan nanocomposites modified with graphene oxide and polyethyleneimine (MCS/ GO-PEI) was synthesized and used as an effective adsorbent for removing toxic heavy metals and anionic azo dyes in environmental water. The adsorption experiments showed that the material had strong adsorption performance for the four analytes, with the adsorption process following pseudo-second-order kinetic and Langmuir isotherm model. pH was investigated and optimized as an important parameter in the adsorption process. The prepared MCS/ GO-PEI nanocomposite demonstrated promising reusability as an adsorbent for arsenic, mercury, congo red, and amaranth in environmental water samples.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Chemistry, Physical
Ivan Shtepliuk, Volodymyr Khranovskyy, Arsenii Ievtushenko, Rositsa Yakimova
Summary: This study systematically investigated the morphology and optical properties of ZnO layers grown on SiC substrates with various off-cut angles, highlighting the benefits of an 8-degree off-cut angle for step-flow growth and improved growth quality. Temperature-dependent photoluminescence measurements revealed a strong dependence of excitonic emission on off-cut angles, indicating a correlation between structural and optical properties of ZnO on vicinal surfaces.
Article
Materials Science, Multidisciplinary
Ivan Shtepliuk, Ivan G. Ivanov, Nikolaos Pliatsikas, Tihomir Iakimov, Milena Beshkova, Kostas Sarakinos, Rositsa Yakimova
Summary: This study investigates the effect of noble metal nanostructures on the vibrational and electronic properties of monolayer epitaxial graphene through a combination of experimental and theoretical approaches. Results show that Au-decorated MLG exhibits Raman scattering spectra similar to pristine MLG, while stronger Ag physisorption triggers activation of defect-related phonon modes. The use of PCA and LDA can robustly classify large-scale Raman spectra of metal-decorated graphene, potentially useful for designing highly selective sensor arrays on MLG patches decorated with different metals.
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
(2021)
Editorial Material
Chemistry, Multidisciplinary
Ivan Shtepliuk, Rositsa Yakimova
Summary: This Special Issue aims to provide a scientific platform for experts in epitaxial graphene on SiC to present their recent studies on growth mechanisms, property engineering, and device processing. The issue offers readers new insights into buffer layer formation, control of electronic properties of graphene, and the use of epitaxial graphene as a substrate for deposition of different substances. The papers published in this Special Issue contribute to advancing knowledge on device-quality epitaxial graphene on SiC, making it more suitable for practical applications.
APPLIED SCIENCES-BASEL
(2021)
Article
Materials Science, Multidisciplinary
Milena Beshkova, Petro Deminskyi, Chih-Wei Hsu, Ivan Shtepliuk, Ivalina Avramova, Rositsa Yakimova, Henrik Pedersen
Summary: This study attempted to deposit very thin layers of AlN on graphene using atomic layer deposition, and confirmed the formation of Al-N bonds in the films through X-ray photoelectron spectroscopy. The morphology of the films was observed to be island-like by scanning electron microscopy and atomic force microscopy. These results provide promising insights for the development of a growth protocol for AlN on graphene.
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Mikhail Vagin, Ivan G. Ivanov, Rositsa Yakimova, Ivan Shtepliuk
Summary: The climate change caused by human activities has led to research on new energy resources, with hydrogen attracting interest as a high-energy-density green carrier. This study investigated the bidirectional electrocatalysis of the hydrogen evolution reaction (HER) and hydrogen oxidation reaction (HOR) on metal- and defect-free epigraphene (EG) grown on 4H silicon carbide (4HSiC). The results demonstrated the stability and reactivity of EG in the presence of acid and alkaline media, providing insights into the dominant pathway of HER and the role of the underlying substrate.
Article
Chemistry, Physical
Quaid Zaman, Tahir, Fernando Lazaro Freire, Ivan Shtepliuk, Andre N. Barbosa, Marcelo E. H. Maia da Costa, Cesar Augusto Diaz Mendoza, Jefferson F. D. F. Araujo, Guilherme C. Concas, Marco Cremona, Zubair Ahmed, Omar Ginoble Pandoli, Ricardo Q. Aucelio, Victor Dmitriev, Karlo Q. da Costa, Andre Felipe S. Cruz, Gabriella Fibbi, Anna Laurenzana, Francesca Margheri, Anastasia Chilla, Francesca Scavone, Elena Frediani, Rajwali Khan, Nicola Daldosso, Elena Chiste, Gino Mariotto, Evelyn C. S. Santos, Tommaso Del Rosso
Summary: This study investigates the effects of water diffusion at different interfaces of gold-graphene plasmonic sensors on the propagation of surface plasmon polaritons. Experimental results show that water molecules can still diffuse into the plasmonic sensors through the borders of graphene domains, despite the protection provided by graphene. The study also proposes a simplified effective medium approach to describe the interactions between heterogeneous metal-carbon interfaces.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Ivan Shtepliuk, Mikhail Vagin, Ziyauddin Khan, Alexei A. Zakharov, Tihomir Iakimov, Filippo Giannazzo, Ivan G. Ivanov, Rositsa Yakimova
Summary: This study demonstrates the advantages of bilayer-patched epitaxial graphene as an anode material in lithium-ion batteries. The presence of bilayer graphene patches enhances the quantum capacitance of the electrode and provides additional intercalation paths. Experimental results reveal the redox behavior of lithium at the bilayer-patched epitaxial graphene electrode and the fast lithium-ion transport to the electrode.
Article
Chemistry, Multidisciplinary
Ivan Shtepliuk, Rositsa Yakimova
Summary: In this study, the formation and catalytic activity of 2D gold layers supported by non-graphenized and graphenized SiC substrates under substrate effect were investigated. Through DFT calculations, we found that the gold monolayer exhibited epitaxial alignment with the underlying SiC substrate regardless of the presence of zero-layer or epitaxial graphene. This was attributed to the strong binding energy (about 4.7 eV) of 2D Au/SiC and the significant charge transfer at the interface, enabling the penetration of electric attraction through graphene layers. Intercalation of gold beneath zero-layer graphene followed by transformation to quasi-free-standing epitaxial graphene was found to effectively tune the interfacial charge transfer and catalytic activity of 2D Au. The sensing potential of substrate-supported 2D Au was also demonstrated through the adsorption behavior of NH3, NO2, and NO gas molecules. These findings can aid in the experimental design of substrate-supported 2D Au layers with targeted catalytic activity and sensing performance.
Article
Engineering, Electrical & Electronic
Ivan Shtepliuk, Jing-Xin Jian, Nikolaos Pliatsikas, Emanuela Schiliro, Tihomir Iakimov, Gholamreza Yazdi, Ivan G. Ivanov, Filippo Giannazzo, Kostas Sarakinos, Rositsa Yakimova
Summary: In this study, the interface properties of gold decorated graphenized surfaces of 4H-SiC for electrochemical electrodes were investigated. A two-step process involving sputter deposition of Au layers onto 4H-SiC substrates and thermal annealing was used. Various analysis techniques were employed to understand the physical processes and intrinsic properties of the graphenized SiC. The results shed light on the interface properties of the heterostructures and provide insights for developing high performance catalytic and sensing devices.
MICROELECTRONIC ENGINEERING
(2023)
Article
Chemistry, Physical
Ivan Shtepliuk
Summary: The geometrical structure and photoexcitation properties of Zn27-nCdnO27C42 complexes were investigated using density functional theory (DFT) and time-dependent DFT calculations. The results showed that the hybrid materials are energetically stable and the energy gap decreases when Cd atoms substitute Zn atoms. Further analysis revealed that the incorporation of Cd atoms enhances the intramolecular charge transfer in ZnO nanodots. These Cd-induced modifications in optical properties could potentially enable the use of Zn27-nCdnO27C42 complexes in optoelectronic and photocatalytic applications.
Article
Chemistry, Analytical
Ivan Shtepliuk
Summary: The optical properties of graphene nanodots (GND) and their interaction with phosphate ions were studied using time-dependent density functional theory (TD-DFT) calculations. Adsorbed phosphate ions on GND surfaces were found to affect the energy gap and absorption spectra of the GND systems. Vacancies and metal dopants introduced in GND systems resulted in variations in absorption bands and wavelength shifts. These findings suggest the potential of GND for the development of optical sensors for phosphate detection.
Article
Chemistry, Multidisciplinary
Ivan Shtepliuk
Summary: This paper presents a theoretical study on the effects of oxygen vacancies and substitutional Fe-Zn atoms on the structural and electronic properties of a 2D ZnO/graphene heterostructure. The results show that these defects affect the interlayer distance and adhesion energy, with oxygen vacancies and Fe-Zn substitutional atoms having the strongest interaction with graphene. Oxygen vacancies generate localized defect states in the ZnO bandgap and shift the valence and conduction band positions, affecting the Schottky barrier. Fe dopants induce strong spin polarization and high spin density localized on Fe atoms and adjacent oxygen neighbors. This study provides insights into the electronic and adsorption properties of 2D ZnO/graphene heterostructures and their potential applications in sensing and catalysis.
APPLIED SCIENCES-BASEL
(2023)
Article
Chemistry, Physical
Ivan Shtepliuk, Rositsa Yakimova
Summary: The combination of wide-band gap semiconductors, such as zinc oxide (ZnO), and graphene quantum dots (GQDs) is a promising strategy to manipulate the properties of GQDs and create new functionalities. This study presents a theoretical design of ZnO-embedded graphene quantum dots, which have not yet been synthesized. The structure and light absorption properties of these hybrid materials are analyzed, with a focus on the photoexcited states. The results provide insights into the nature of light absorption in ZnO-embedded graphene quantum dots and lay the foundation for future experimental studies on these materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Ivan Shtepliuk
Summary: This paper discusses the prospects of two-dimensional noble metals as catalytic materials for water splitting, as well as the synthesis techniques and practical applications. It highlights the potential and challenges of using these materials for future hydrogen production systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Nanoscience & Nanotechnology
Ivan Shtepliuk, Ivan G. Ivanov, Nikolaos Pliatsikas, Tihomir Iakimov, Samuel Lara-Avila, Kyung Ho Kim, Nabiha Ben Sedrine, Sergey E. Kubatkin, Kostas Sarakinos, Rositsa Yakimova
Summary: This study investigates the deposition behavior of gold nanostructures on graphenized SiC substrates, revealing significant differences in growth morphology on different surfaces. Theoretical simulations demonstrate that these differences can be attributed to the interaction strength between gold and the substrates.
ACS APPLIED NANO MATERIALS
(2021)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)